3-amino-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenol;3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-nitrophenol

C40H32Cl2F2N2O6 — CID 159113776

IUPAC3-amino-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenol;3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-nitrophenol
SMILESCOc1ccc(Cc2cc(N)cc(O)c2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2cc(O)cc([N+](=O)[O-])c2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C20H15ClFNO4.C20H17ClFNO2/c1-27-18-6-5-14(7-12-8-16(23(25)26)11-17(24)9-12)20(22)19(18)13-3-2-4-15(21)10-13;1-25-18-6-5-14(7-12-8-16(23)11-17(24)9-12)20(22)19(18)13-3-2-4-15(21)10-13/h2-6,8-11,24H,7H2,1H3;2-6,8-11,24H,7,23H2,1H3
InChIKeyKEVBMSOAEKNAIQ-UHFFFAOYSA-N
MW745.61 g/mol
LogP10.39
Rot. Bonds9

About 3-amino-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenol;3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-nitrophenol

3-amino-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenol;3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-nitrophenol (PubChem CID 159113776) has the molecular formula C40H32Cl2F2N2O6 and a molecular weight of 745.61 g/mol. Its IUPAC name is 3-amino-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenol;3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-nitrophenol.

Molecular Properties

Compound Name3-amino-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenol;3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-nitrophenol
PubChem CID159113776
Molecular FormulaC40H32Cl2F2N2O6
Molecular Weight745.61 g/mol
Exact Mass744.16
IUPAC Name3-amino-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenol;3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-nitrophenol
SMILESCOc1ccc(Cc2cc(N)cc(O)c2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2cc(O)cc([N+](=O)[O-])c2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C20H15ClFNO4.C20H17ClFNO2/c1-27-18-6-5-14(7-12-8-16(23(25)26)11-17(24)9-12)20(22)19(18)13-3-2-4-15(21)10-13;1-25-18-6-5-14(7-12-8-16(23)11-17(24)9-12)20(22)19(18)13-3-2-4-15(21)10-13/h2-6,8-11,24H,7H2,1H3;2-6,8-11,24H,7,23H2,1H3
InChIKeyKEVBMSOAEKNAIQ-UHFFFAOYSA-N
XLogP10.39
TPSA128.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.61
LogP ≤ 510.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-amine
CID 58020028
5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridin-2-amine;ethane
CID 143810459
5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1H-pyridin-2-one
CID 70224222
6-[(4-aminophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)phenol
CID 70267226
[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]-deuterio-(4-nitrophenyl)methanol
CID 58020249
3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-yl]-N-ethylpropanamide
CID 140592593
[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]methanamine;3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]propanamide;methane
CID 160583131
1-[(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidin-2-yl]ethanone
CID 58020277
6-[(4-fluorophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)benzonitrile
CID 68788162
1-[3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2H-pyridin-6-yl]imidazolidin-2-one
CID 42610807
[4-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]phenyl]urea
CID 69003911
(2-methoxy-4-nitrophenyl) 2-(3-chlorophenyl)acetate
CID 15536453

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenol;3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-nitrophenol?
The IUPAC name of 3-amino-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenol;3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-nitrophenol (CID 159113776) is 3-amino-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenol;3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-nitrophenol.
What is the SMILES notation for 3-amino-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenol;3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-nitrophenol?
The canonical SMILES for 3-amino-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenol;3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-nitrophenol is COc1ccc(Cc2cc(N)cc(O)c2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2cc(O)cc([N+](=O)[O-])c2)c(F)c1-c1cccc(Cl)c1.
What is the InChIKey of 3-amino-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenol;3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-nitrophenol?
The InChIKey is KEVBMSOAEKNAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFNO4.C20H17ClFNO2/c1-27-18-6-5-14(7-12-8-16(23(25)26)11-17(24)9-12)20(22)19(18)13-3-2-4-15(21)10-13;1-25-18-6-5-14(7-12-8-16(23)11-17(24)9-12)20(22)19(18)13-3-2-4-15(21)10-13/h2-6,8-11,24H,7H2,1H3;2-6,8-11,24H,7,23H2,1H3.
What are the key properties of 3-amino-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenol;3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-nitrophenol?
3-amino-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenol;3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-nitrophenol has a molecular weight of 745.61 g/mol, XLogP of 10.39, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenol;3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-nitrophenol is sourced from PubChem (CID 159113776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).